2-ethyl-3-oxidanylidene-butanoate; 3-oxidanylidenebutanoate; propane-1,3-diol; titanium(4+)

Systemtic Name: 2-ethyl-3-oxidanylidene-butanoate; 3-oxidanylidenebutanoate; propane-1,3-diol; titanium(4+) Openeye Name: 2-ethyl-3-oxo-butanoate; 3-oxobutanoate; propane-1,3-diol; titanium(4+) CAS Name: 2-ethyl-3-oxobutanoate; 3-oxobutanoate; propane-1,3-diol; titanium(4+) IUPAC Name: 2-ethyl-3-oxobutanoate; 3-oxobutanoate; propane-1,3-diol; titanium(4+) Traditional Name: acetoacetate; 2-ethyl-3-keto-butyrate; propane-1,3-diol; titanium(4+) Formula: C26H44O16Ti MolecularWeight: 660.48496

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)C)C(=O)[O-].CCC(C(=O)C)C(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].C(CO)CO.C(CO)CO.[Ti+4]

Isomeric SMILES

CCC(C(=O)C)C(=O)[O-].CCC(C(=O)C)C(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].C(CO)CO.C(CO)CO.[Ti+4]

InChI

InChI=1S/2C6H10O3.2C4H6O3.2C3H8O2.Ti/c2*1-3-5(4(2)7)6(8)9;2*1-3(5)2-4(6)7;2*4-2-1-3-5;/h2*5H,3H2,1-2H3,(H,8,9);2*2H2,1H3,(H,6,7);2*4-5H,1-3H2;/q;;;;;;+4/p-4